7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C26H35FN6O3 — CID 146648629

IUPAC7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)ccc(OCCNC(C)(C)C)c21
InChIInChI=1S/C26H35FN6O3/c1-25(2,3)29-12-15-36-18-8-7-17(27)19-20(18)32(4)23(35)26(19)9-13-33(14-10-26)24-30-21-16(22(34)31-24)6-5-11-28-21/h7-8,29H,5-6,9-15H2,1-4H3,(H2,28,30,31,34)
InChIKeyGKCNMNOCWINHSH-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.55
Rot. Bonds5

About 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146648629) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146648629
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)ccc(OCCNC(C)(C)C)c21
InChIInChI=1S/C26H35FN6O3/c1-25(2,3)29-12-15-36-18-8-7-17(27)19-20(18)32(4)23(35)26(19)9-13-33(14-10-26)24-30-21-16(22(34)31-24)6-5-11-28-21/h7-8,29H,5-6,9-15H2,1-4H3,(H2,28,30,31,34)
InChIKeyGKCNMNOCWINHSH-UHFFFAOYSA-N
XLogP2.55
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 146648629) is 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is CN1C(=O)C2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)ccc(OCCNC(C)(C)C)c21.
What is the InChIKey of 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is GKCNMNOCWINHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-25(2,3)29-12-15-36-18-8-7-17(27)19-20(18)32(4)23(35)26(19)9-13-33(14-10-26)24-30-21-16(22(34)31-24)6-5-11-28-21/h7-8,29H,5-6,9-15H2,1-4H3,(H2,28,30,31,34).
What are the key properties of 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 498.60 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(tert-butylamino)ethoxy]-4-fluoro-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146648629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).